E. I. Marchenko, S. A. Fateev, A. A. Petrov, E. A. Goodilin, A. B. Tarasov, “Theoretical assessment of thermodynamic stability of 2D octane-1,8-diammonium lead halide perovskites”, Mendeleev Commun., 2020, Volume 30, Issue 3,Pages <nobr>279

This article is cited in 14 papers

Communications

Theoretical assessment of thermodynamic stability of 2D octane-1,8-diammonium lead halide perovskites

E. I. Marchenko^ab, S. A. Fateev^b, A. A. Petrov^b, E. A. Goodilin^bc, A. B. Tarasov^bc

^a Department of Geology, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^b Department of Materials Science, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^c Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Abstract: Two-dimensional (2D) lead halide perovskites are promising materials for photovoltaics due to a combination of excellent functional properties and improved stability as compared to their 3D analogues. A thermodynamic stability of the 2D octane-1,8-diammonium-based perovskites containing one to four layers has been assessed using a semi-empirical approach. Revealed values of the standard enthalpy of formation are essentially negative, while the dependence of enthalpy on the number of layers is not linear, so the perovskites with the even number of layers seem to be much more stable due to the features of their crystal and local structures.

Keywords: perovskites, layered structure, 2D network, computer simulation, thermodynamics.

Language: English

DOI: 10.1016/j.mencom.2020.05.005

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